Teucladiol

Details

• Internal ID: 3ac378dd-605b-427b-a331-f296eea947d7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,3aR,7S,8R,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,8-diol
• SMILES (Canonical): CC(C)C1CCC(=C)C2CCC(C2C1O)(C)O
• SMILES (Isomeric): CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O
• InChI: InChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)13(12)14(11)16/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14+,15-/m0/s1
• InChI Key: ZNMYSAIHYWXIRW-AHDPXTMNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• DTXSID801318377
• (1S,3aR,7S,8R,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,8-diol
• 152110-16-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.5659	56.59%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.6355	63.55%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.8581	85.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9021	90.21%
P-glycoprotein inhibitior	-	0.9104	91.04%
P-glycoprotein substrate	-	0.8340	83.40%
CYP3A4 substrate	+	0.5529	55.29%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	-	0.7094	70.94%
CYP3A4 inhibition	-	0.8870	88.70%
CYP2C9 inhibition	-	0.7052	70.52%
CYP2C19 inhibition	-	0.7041	70.41%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.5906	59.06%
CYP2C8 inhibition	-	0.8603	86.03%
CYP inhibitory promiscuity	-	0.8152	81.52%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5747	57.47%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.5626	56.26%
Skin irritation	+	0.5531	55.31%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.8044	80.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5306	53.06%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.5801	58.01%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4912	49.12%
Acute Oral Toxicity (c)	I	0.5112	51.12%
Estrogen receptor binding	-	0.6517	65.17%
Androgen receptor binding	+	0.5234	52.34%
Thyroid receptor binding	-	0.5841	58.41%
Glucocorticoid receptor binding	-	0.5760	57.60%
Aromatase binding	-	0.7829	78.29%
PPAR gamma	-	0.8378	83.78%
Honey bee toxicity	-	0.8977	89.77%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9682	96.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.84%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.75%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.40%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	87.05%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.77%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	83.42%	95.38%
CHEMBL1871	P10275	Androgen Receptor	83.28%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	81.15%	90.17%
CHEMBL206	P03372	Estrogen receptor alpha	80.30%	97.64%

Plants that contains it

• Acorus calamus
• Aeschynanthus pulcher
• Betula papyrifera
• Boronia alata
• Caesalpinia pulcherrima
• Cinnamomum philippinense
• Cleome droserifolia
• Coronilla cretica
• Croton arboreus
• Cryptochilus siamensis
• Cyperus capitatus
• Delphinium tricorne
• Ephedra altissima
• Erica cinerea
• Gymnosporia emarginata
• Haemanthus albiflos
• Hansenia weberbaueriana
• Helleborus viridis
• Hordeum bulbosum
• Iris sibirica
• Isolona pilosa
• Jatropha gossypiifolia
• Lepechinia urbanii
• Lepidaploa aurea
• Litsea nitida
• Lobelia langeana
• Magnolia henryi
• Micromelum minutum
• Peltophorum dubium
• Pluchea dioscoridis
• Prunus pseudocerasus
• Salvia miniata
• Sibiraea angustata
• Tamarix dioica
• Teucrium leucocladum
• Tripterygium wilfordii
• Valeriana officinalis
• Xanthium spinosum subsp. spinosum

Cross-Links

• PubChem: 16046185
• NPASS: NPC221774
• LOTUS: LTS0194689
• wikiData: Q104400420